GENERAL INFO

Title: 000021575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -663.820255477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9479 2.6457 0.5147 3.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6706 -76.9402 -78.9582 -6.4729 5.6845 1.0329

JOB |

Energies

Energy Value Units
SCF Done: -663.820226746 Eh
Zero-point correction 0.140470 Eh
Thermal correction to Energy 0.152247 Eh
Thermal correction to Enthalpy 0.153191 Eh
Thermal correction to Gibbs Free Energy 0.101774 Eh
Sum of electronic and zero-point Energies -663.679757 Eh
Sum of electronic and thermal Energies -663.667980 Eh
Sum of electronic and thermal Enthalpies -663.667036 Eh
Sum of electronic and thermal Free Energies -663.718453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5187 2.9807 -0.8532 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5601 -74.7765 -79.1332 8.7438 4.8857 -0.5516

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